SchNetPack

Get Started

Installation
Training your first models

User guide

Overview
Configuration and CLI
Running MD simulations with the CLI

Tutorials

Preparing and loading your data
Training a neural network on QM9
Training a model on forces and energies
Molecular dynamics in SchNetPack
Force Fields for Materials

How-To

Batchwise structure optimization is deprecated and will be upgraded soon
LAMMPS Interface

Reference

schnetpack
- Structure attributes
- Units
schnetpack.atomistic
schnetpack.data
schnetpack.datasets
schnetpack.task
schnetpack.model
schnetpack.representation
schnetpack.nn
schnetpack.train
schnetpack.transform
schnetpack.md

SchNetPack

schnetpack
properties.Rij
View page source

properties.Rij

properties.Rij: Final[str] = '_Rij': vectors pointing from center atoms to neighboring atoms

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© Copyright 2023, Kristof T. Schütt, Stefan S. P. Hessmann, Niklas W. A. Gebauer, Jonas Lederer, Michael Gastegger.

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